Bis[4-(3-carboxy-2-sulfopropanamido)phenyl sulfone, monohydrate
Basic information
- CAS
5330-33-6- Standard SMILES
O=C(CC(C(=O)O)S(=O)(=O)O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC(C(=O)O)S(=O)(=O)O)cc2)cc1.[Na+]- InChIKey
GPPKBIUXPDDSTE-UHFFFAOYSA-N- Molecular formula
- C20H20N2NaO14S3+
- Average molar mass
- 631.6 g/mol
- Monoisotopic mass
- 630.99743612
Names & identifiers
- Preferred name
- Bis[4-(3-carboxy-2-sulfopropanamido)phenyl sulfone, monohydrate
- IUPAC
- sodium 4-[4-[4-[(3-carboxy-3-sulfopropanoyl)amino]phenyl]sulfonylanilino]-4-oxo-2-sulfobutanoic acid
Names & synonyms
BIS[4-(3-CARBOXY-2-SULFOPROPANAMIDO)PHENYL SULFONE, MONOHYDRATE5330-33-6NSC2460NSC-2460
Database identifiers
- CAS
5330-33-6- PubChem CID
- 54599600
Properties
Computed structural properties
- Topological polar surface area
- 301 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 12
- Heavy atoms
- 40
- Formal charge
- 1
- Complexity
- 1,150
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…